1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 768638
• 分子式: C17H24ClN5O2
• 平均质量: 365.85776
• 单一同位素质量: 365.16185271
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)(C(=O)O)n1ncc(c1)C)Cl)C
• InChI: InChI=1S/C17H24ClN5O2/c1-4-14-13(15(18)21(3)20-14)11-22-7-5-17(6-8-22,16(24)25)23-10-12(2)9-19-23/h9-10H,4-8,11H2,1-3H3,(H,24,25)
• InChIKey: BUVXIQCGUVSLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0911803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7781052
• LogD (pH = 7.4): -0.8709686
• Log P: -0.7801522
• 摩尔折射率: 119.1184 cm^3
• 极化性: 36.832073 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.82
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5